Embed Size (px)
Citation preview
58th Sanibel SympoSium 1February 18-23, 2018
58th Sanibel Symposium
University of Florida Office of Research
United States Army Research Office
United States Department of Energy
Quantum Theory Project
Dell-Intel IBM-ZernerLöwdin Young Investigator
Talman Scholar
February 18-23, 2018The King and Prince, ST. SimonS iSland, ga, uSa
SPonSorS:
awardS:
58th Sanibel SympoSium2 February 18-23, 2018
Table of ConTenTs
Symposium Program Schedule 2-3Welcome 4Registration Information 5Procedures & Practical Matters 5Assistance 5Social Activities 5Speaker Instructions 6Abstract Access 6Poster Session Instructions 6Proceedings Contribution Instructions 6Sanibel Symposium Staff 7Symposium Endowment 7Endowment Donors 8
ProgramAll Plenary and Invited Sessions will be held in the Lanier Ballroom. All Poster Sessions will be held in the Retreat Room.
Sunday, February 18 9Plenary 1 - A Celebration of the Science of Robert Parr 9Invited 1 - A Celebration of the Science of Robert Parr 9
ReceptionDelegal Room 9:00pm-11:00pm
Two complimentary drink tickets will be provided
Monday, February 19 9-13Plenary 2 - Zero Differential Overlap Today 9Invited 2 - A Celebration of the Science of Robert Parr 10Selected Hot-Topic Talks 1 10
Poster 1 11-12 Poster 2 12-13
Tuesday, February 20 13-16Plenary 3 - High Accuracy Quantum Chemistry and Spectroscopy 13Plenary 4 - High Accuracy Quantum Chemistry and Thermochemistry 14Selected Hot-Topic Talks 2 14 Poster 3 15 Poster 4 16
58th Sanibel SympoSium 3February 18-23, 2018
Wednesday, February 21 17-19Plenary 5 - Relativistic Quantum Mechanics 17Invited 3 - Simulation and Modeling of Systems under Extreme Conditions 17Selected Hot-Topic Talks 3 17-18 Poster 5 18-19
Thursday, February 22 19-20Plenary 6 - Quantum Methods for Molecules and Solids 19Invited 4 - Ab Initio Molecular Dynamics 20Plenary 7 - Theory and Methods for Magnetism 20Plenary 8 - 2D Spin-Transport and Spintronics 20
Symposium BanquetCocktails, Hotel Lawn (weather permitting) 6:00pm-7:00pm
One complimentary drink ticket will be providedDinner, Delegal Room 7:30pm-10:00pm
Friday, February 23 21-22Plenary 9 - Search for Novel Magnetic Systems 21Plenary 10 - Molecular Magnets for Quantum Materials 21
Participant List 23-39
Notes 40
Program ConTinued
58th Sanibel SympoSium4 February 18-23, 2018
WelCome
Robert G. Parr was a giant in this field, being the leading theoretician in chemistry in the United States from ~1950. His long, distinguished career spanned the Pariser-Parr-Pople (PPP) method and its zero-differential overlap (ZDO) approximation, to density functional theory, (DFT), where he co-authored the definitive text by Parr and Yang. Bob Parr was one of the first proponents of DFT in chemistry, a topic now synonymous with his name, as in the Lee-Yang-Parr (LYP) correlation functional. This special symposium will address several of his many contributions that influenced so much of modern quantum chemistry.
Plenary and Invited sessions will cover important progress in the core areas of Electronic Structure Theory. In addition to poster presentations, the new Sanibel format allows for up to thirty 15-minute oral presentations, chosen as hot-topics, to allow more opportunity for collaborative learning and discussion among Symposium attendees.
All attendees are encouraged to submit papers to the Sanibel Proceedings, published by Molecular Physics (http://www.qtp.ufl.edu/sanibel/proceed.shtml) and edited by Rodney Bartlett. Over the years, the Sanibel Proceedings have enjoyed an attractive impact factor, as many of the first papers in now well-known developments appeared there, and each year there are new candidates.
The 58th Sanibel Symposium is Sponsored by:
University of Florida Office of Research
United States Army Research Office
United States Department of Energy
Quantum Theory Project
Dell-Intel IBM-Zerner
Löwdin
Young Investigator
Talman Scholar
aWards:Taylor and Francis
ProCeedings Publisher:
58th Sanibel SympoSium 5February 18-23, 2018
general informaTion
DatesSunday, February 18 - Friday, February 23, 2018 Symposium Location The King and Prince Hotel 201 Arnold Road St. Simons Island, Georgia 31522 1-912-638-3631 Registration Information Regular Symposium registration includes admission to all scheduled speaker talks, poster sessions, Sunday Reception, breakfast, morning and afternoon beverage breaks and the Banquet Dinner on Thursday night. All other meals are on your own. One-day registration does not include the Thursday Banquet.
Listed below are the Symposium Registration hours for each day of the Symposium. Sunday, February 18th: 12:00pm-7:00pmMonday, February 19th: 8:00am-5:00pmTuesday, February 20th: 8:00am-5:00pmWednesday, February 21st: 8:00am-5:00pmThursday, February 22nd: 8:00am-5:30pmFriday, February 23rd: 8:00am-1:00pm
Procedures and Practical Matters
**Please wear your name badge to all Symposium sessions and events.**
Instructions for speakers, poster presenters, and those wishing to contribute to the Proceedings are found on the following page.
Please make special note of the speaker timer instructions. Speakers are required to keep strictly to the allotted time schedule. Failure to adhere to the scheduled speaker times will result in an undue burden on the Session Chair and ultimately deprives subsequent speakers of their rightful alloted speaking time.
Assistance
Questions or requests for assistance can be addressed by the following individuals based on topic category:
Symposium Registration & Poster Sessions Galyna Vakulenko
Hotel RegistrationHotel Desk
ProceedingsDr. Rodney Bartlett
Social ActivitiesSocial functions are included in the Registration Fee and are open to registrants’ guests, but the banquet requires a ticket for an accompanying person. There are three scheduled social events:
Sunday Evening - Opening Reception9:00pm to 11:00pm - The Opening Reception will take place in the Delegal Room. Join us for light hors d’oeuvres, desserts, and 2 complimentary glasses of wine, beer, or soft drinks. A cash bar will also be available for attendees wishing to purchase additional beverages.
Thursday Evening - Symposium Banquet6:30pm-7:30pm - 1 complimentary drink will be served on the hotel lawn outside of the Delegal Room (weather permitting). In the event of inclement weather, the cocktail hour will be moved inside to the colonnade, located next to the Delegal Room.7:30pm-10:00pm - Dinner will be served in the Delegal Room. In addition to the banquet dinner, there will be a presentation of awards, and after dinner speakers addressing the work of Bob Parr. To indicate your choice of menu, please display your colored meal preference coupon.
Dressy casual attire is suggested for all Symposium social events. For more information regarding Symposium social events, please visit the registration desk.
58th Sanibel SympoSium6 February 18-23, 2018
general informaTion
Speaker InstructionsAll speakers must observe the specified time allotted for their contribution.
• Plenary Speakers- 35 minutes plus 5 minutes for questions
• Invited Speakers- 25 minutes plus 5 minutes for questions
• Hot-topic Oral Presentation- 12 minutes plus 3 minutes for questions.
A speaker timer will be used to help monitor speaker times:
• The speaker timer will start with a GREEN light.• The timer will display a YELLOW light when 3
minutes remain of the allotted time. • The timer will display a RED light when the
allotted speaking time is up. At this time, each speaker should allow questions from the audience.
Please ask any questions about allocated speaking times at the Symposium registration desk.The organizers thank the speakers in advance for presenting their talks on memory sticks prior to their assigned participation and for contributing to the success of the 58th Sanibel Symposium
Abstract AccessAll abstracts for the 58th Sanibel Symposium can be viewed and downloaded from the “2018 Abstracts” tab on the Symposium website www.qtp.ufl.edu/sanibel/abstracts.htmlAbstracts from prior year Symposia are accessible under the “Sanibel’s History” block on the Symposium home page.
Poster Session InstructionsThe poster sessions at the Sanibel Symposium are an essential part of the meeting, as they offer an opportunity for the exchange of forefront ideas. All poster sessions will be held in the Retreat Room. Each poster contribution consists of an abstract title and presenter’s name published in the program, the abstract published online, and the bulletin-board presentation itself. In addition, a manuscript may be submitted to be considered for the Proceedings.Posters may be placed on the boards provided in the Retreat Room prior to the start of the poster session. Push pins will be available for each presenter. Poster boards are numbered to correspond with the number next to the presenter’s name, as listed in the Symposium schedule under the scheduled day and time. Please remove your poster immediately upon the conclusion of your poster session, so that the presenters in the next poster session have ample time to prepare.
Proceedings Contributions InstructionsOnly talks or posters presented at the 2018 Sanibel Symposium are eligible to be submitted to the proceedings issue of Molecular Physics. To ensure rapid publication of the Proceedings, contributors are expected to submit completed manuscripts to Molecular Physics electronically. Submission must be completed by April 30, 2018. The instructions for submissions can be found at http://mc.mauscriptcentral.com/tmph. Please create an account (if you do not already have one), and log on to the author center. The editor of the Sanibel Proceedings is Dr. Rodney Bartlett. All manuscripts will be refereed according to the standard rules of Molecular Physics. Refereeing will be electronic and accessible from the same site.Symposium attendees are welcome to access the 2018 Sanibel Symposium proceedings online. The free content will be accessible via http://www.tandfonline.com/r/tmph-113-3-4. The user will be prompted to sign in or register with Taylor & Francis Online before gaining access to the online proceedings.
58th Sanibel SympoSium 7February 18-23, 2018
general informaTion
Quantum Theory Project:
Rodney J. Bartlett
Hai-Ping Cheng
Erik Deumens
Frank E. Harris
Richard Hennig
David A. Micha
Hendrik Monkhorst
N. Yngve Öhrn
Ajith Perera
Simon Phillpot
John R. Sabin
Beverly A. Sanders
John F. Stanton
Samuel B. Trickey
Xiaoguang Zhang
Symposium Coordinator:Galyna Vakulenko
University of Florida, Chemistry Department
Proceedings Editor:Rodney J. Bartlett
Sanibel Symposium EndowmentThe longevity of the Sanibel Symposium’s engagement of international scientists in atomic, molecular, biomolecular, condensed matter theory and computation demonstrates the important role of the meeting. Since the first Sanibel Symposium (arranged by Per-Olov Löwdin in January 1961 on Sanibel Island in the Gulf of Mexico) over 10,000 scientists have participated. From 1978 until 2004, the Sanibel Symposium was hosted in several locations on or near the Atlantic Ocean. Since 2005, the Symposium has been held at The King and Prince Hotel on St. Simons Island, Georgia.Federal agencies, foundations, industrial sponsors, and the University of Florida have made it possible to arrange a compelling, up-to-date Symposium each year. However, the continued funding of the meeting is of concern. The organizers and the faculty and staff of QTP have worked diligently toward a more stable and independent financial base for the Sanibel Symposium. An endowment was established to support the meeting. The endowment is an essential part of the effort needed to secure the continuing support of the meeting and to encourage participation of young scientists.In contrast to endowments for buildings or athletic programs, the Sanibel Endowment serves as a support of intellectual pursuits. It must be borne by a relatively small number of individuals and organizations who understand the value of such pursuits. Therefore, we appeal to you to contribute a gift to the endowment.
Levels of Support:
$10,000- Symposium Patron
$5,000-$9,999- Symposium Donor
$1,000-$4,999- Symposium Supporter
We emphasize that any level of support is most welcome. Your gift may be tax deductible.Please make your check payable to the University of Florida Foundation, Sanibel Symposia Endowment Fund and mail to:
Rod Bartlett, Sanibel OrganizerUniversity of Florida/ QTP
P.O. Box 118435Gainesville, FL 32611
58th Sanibel SympoSium8 February 18-23, 2018
We thank the following colleagues and friendsfor their generous contributions to the
Sanibel Endowment Fund
SymPoSium PaTronS
IBMDell-Intel
SymPoSium donorS
Dr. Rodney J. & Mrs. Beverly BartlettDr. Janet E. Del Bene
Dr. Charlotte Froese FischerDr. Frank E. HarrisDr. James W. King
Dr. F.A. MatsenDr. James & Mrs. Ragnhild Talman
SymPoSium SuPPorTerS
Dr. Paul ChunDr. Robin Davies
Dr. Osvaldo & Mrs. Gunilla GoscinskiDr. Herbert W. Jones
Dr. Jerome KarleDr. Norman March
Dr. Kimio OhnoDr. Yngve & Mrs. Ann Öhrn
Dr. Robert G. & Mrs. Jane ParrDr. Ruben PaunczDr. John P. PerdewDr. Peter Politzer
Dr. John R. & Mrs. Birgit SabinDr. Fukashi Sasaki
Dr. Samuel B. Trickey and Ms. Cynthia KarleDr. Kizashi Yamaguchi
oTher generouS donaTionS
Dr. Hai-Ping ChengDr. Alex Green
Dr. John E. HarrimanDr. Yaun He
Dr. Gene HempDr. Jeffrey L. KrauseDr. David A. Micha
Dr. Hendrik J. MonkhorstMr. Christopher J. Obara
Dr. Otto E. SteinbornDr. J. Patrick Tatum
58th Sanibel SympoSium 9February 18-23, 2018
sunday, february 18, 2018
Plenary 1 - a CelebraTion of The sCienCe of roberT g. Parr2:00Pm-4:15Pm
Chair: Rodney Bartlett University of FloridaWeitao Yang Duke University
Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations
Paul Ayers McMaster University Convexity in density functional theory
Ernest R. Davidson Washington State UniversityIn honor of Bob Parr: Some thoughts on π systems and DFT
monday, february 19, 2018
inviTed 1- a CelebraTion of The sCienCe of roberT g. Parr4:30Pm-6:30Pm
Chair: Sam Trickey University of FloridaMelvyn Levy Tulane University
On the thinking of Bob ParrMichel Dupuis University at Buffalo SUNY
Analysis of electronic structure by maximal orbital decompositionJosé L. Gázquez Universidad Autónoma Metropolitana-Iztapalapa
Chemical reactivity concepts in density functional theoryKlaus Ruedenberg Iowa State University
Atoms and interactions between atoms in molecular electronic wave functions
Plenary 2 - Zero differenTial overlaP Today8:30am-10:30am
Chair: Bernard Kirtman University of California, Santa BarbaraWalter Thiel Max-Planck-Institut für Kohlenforschung
Semiempirical quantum chemistry: methodology and dynamicsQiang Cui University of Wisconsin - Madison
DFTB: recent developments and remaining challengesTimothy Clark Friedrich Alexander University
The modern role of NDDO-based semiempirical MO theory
58th Sanibel SympoSium10 February 18-23, 2018
monday, february 19, 2018
inviTed 2- a CelebraTion of The sCienCe of roberT g. Parr10:50am-12:50Pm
Chair: Henry Schaefer University of GeorgiaMark Gordon Iowa State University
Spin-correct spin-flip using ORMASJohn Perdew Temple University
The SCAN density functional: predictive power of 17 exact constraintsEdward Valeev Virginia Tech
Beyond the first-order pair-natural orbitals for ground and excited statesFrancesco Evangelista Emory University
Multireference theories for ground and excited states based on the similarity renormalization group
seleCTed hoT-ToPiC Talks 12:30Pm-5:15Pm
Chair: Akbar Salam Wake Forest UniversityEvert-Jan Meijer University of Amsterdam
Modeling chemical reactions in an aqueous environmentStuart Rothstein Brock University
Assessing density functionals for π-electron molecules by using quantum Monte Carlo methodsAri Chakraborty Syracuse University
Development of effective stochastic potential method using random matrix theory for efficient conformational sampling of molecular quantum mechanical properties at non-zero temperatures
Roberto Haiduke University of Sao Paulo, Sao CarlosNon-empirical exchange-correlation parameterizations based on exact conditions from correlated orbital theory
Jasmina Sabolovic Institute for Medical Research and Occupational Health Mechanisms of cis-trans isomerization and Cα epimerization of (D-allo,L-isoleucinato)copper(II)
Fabian Faulstich University of OsloAnalysis of the tailored coupled-cluster method in quantum chemistry
Johannes Margraf Technical University of MunichTowards a roadmap of chemical space
Duminda Ranasinghe University of FloridaA note on the accuracy of KS-DFT densities
Svetlana Kilina North Dakota State University Defect associated emission in carbon nanotubes
Prateek Goel University of FloridaComputing tunneling probabilities based on VPT4-SCTST and Siegert eigenvalues for select model systems
58th Sanibel SympoSium 11February 18-23, 2018
monday, february 19, 2018
PosTer 15:30Pm-7:30Pm
Austin Breuer North Dakota State UniversityObserving electron charge transfer in manganese doped perovskite quantum dots using Marcus theory
Yulun Han North Dakota State UniversityAb initio study of photodimerization of cyclohexasilane
Stefan Huber University of InnsbruckInvestigation of electron-impact cross sections of cis- and trans-diamminedichloridoplatinum(II)
Yifan Jin Michigan State UniversityAccurate and efficient treatment of heavy elements with multireference correlation consistent composite approach (MR-ccCA)
Levi Lystrom North Dakota State UniversityControlling relaxation rates of electron/hole pair by chemicalcomposition of (PbX)16/(CdX)52, (X = S, Se) core/shell quantum dots
Yuezhi Mao University of California, BerkeleyEnergy decomposition analysis in an “adiabatic” picture: theory and application
Christian Nilles North Dakota State University Study of dye-sensitized cesium lead halide perovskite photovoltaics through Marcus theory
Ryan Pederson Virginia TechFirst-principles study of substrate effects on electronic and magnetic properties of lanthanide-based single-molecule magnets
Akbar Salam Wake Forest UniversityCorrections to the Casimir-Polder potential due to electric octupole coupling
Daniel Süß University of InnsbruckDevelopment of an extrapolation method for platinum-based molecules
Nitai Sylvetsky Weizmann Institute of ScienceThe aug-cc-pVNZ-f12 basis set family: correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes
Kohei Tada National Institute of Advanced Industrial Science and TechnologyEstimation and correction of spin contamination errors on surface reactions: application of approximate spin projection method to UDFT/PAW method
James Thorpe University of FloridaModeling the thermal decomposition of methyl acetate: a study in combustion
Yongxin Yao Ames LaboratoryThe correlation matrix renormalization method for molecular and lattice systems
Tamar Zelovich New York UniversityFirst-principles discovery of design rules for anion exchange membranes with high hydroxide transport
58th Sanibel SympoSium12 February 18-23, 2018
monday, february 19, 2018
PosTer 29:00Pm-11:00Pm
Qinghui Ge University of California, BerkeleyEnergy decomposition analysis for systems involving excited state molecules
Lucas E. Aebersold Michigan State UniversityImpact of spin–orbit density functional routines for the prediction of actinide thermochemistry
Dmytro Bykov Oak Ridge National LaboratoryMassively parallel implementations of the unrestricted coupled cluster methods within divide-expand-consolidate scheme
Pavel Pokhilko University of Southern CaliforniaCoupled-cluster methods in single precision
Robert C. Morrison East Carolina UniversityOn the computational aspects of the scalar hermitian product versus the complexproduct for complex wave functions of temporary anion states: electron densities andFukui functions of Be-, Mg and Ca-
Hongxia Hao Brown UniversityAccurate determination and prediction of dipole-bound states using QMC
Dmitry Lyakh Oak Ridge National LaboratoryGPU-accelerated math libraries for quantum many-body theory
Kazutomo Kawaguchi Kanazawa UniversityTheoretical study of a coarse-grained model for folding and association of a protein complex
Kizashi Yamaguchi Riken Advanced Institute for Computational ScienceGeometrical, electronic and spin structures of the CaMn4O5 cluster in oxygen evolving complex of photosystem II. Possible intermediates in the S3 state of the Kok cycle.
Prakash Verma University of FloridaRealizing the importance of exchange-correlation potential in density functional theory
Mohammed Jabed North Dakota State UniversityAb initio study on excited state properties of Pb-halide bridged PbSe nanoplatelets (NPL)
Carlos Kubli-Garfias Universidad Nacional Autónoma de MéxicoThe role of the Zn2+ in the SAHA inhibition of the histone deacetylase-like amidohydrolase (FB188 HDAH)
Daniel Claudino University of FloridaNew atomic basis sets from coupled cluster primitives
Yuki Mitsuta Osaka UniversityGlobal reaction root mapping in free energy of alanine tripeptide in water
Dane Hogoboom North Dakota State UniversityComputational modeling of chemical reactions of monomethylhydrazine and nitrogen dioxide: molecular dynamics and wavepacket dynamics
58th Sanibel SympoSium 13February 18-23, 2018
Plenary 3 - high aCCuraCy QuanTum ChemisTry and sPeCTrosCoPy8:30am-10:30am
Chair: John Stanton University of FloridaBryan Changala University of Colorado
High accuracy ab initio rovibrational spectroscopy of non-rigid moleculesTimothy Lee NASA Ames Research Center
Computing highly accurate spectroscopic line lists for characterization of exoplanet atmospheres and assignment of astronomical observations
Vincent Ortiz Auburn UniversityFrontiers of prediction and interpretation in electron propagator theory
Tuesday, february 20, 2018
Plenary 4 - high aCCuraCy QuanTum ChemisTry
and ThermoChemisTry10:50am-12:50Pm
Chair: Devin Matthews The University of Texas at AustinBranko Ruscic Argonne National Laboratory
Active thermochemical tables: a divertimento in thermochemistry for the 21st centuryAngela Wilson Michigan State University
Effective (and ineffective) quantum chemistry strategies for transition metals and beyondJan Martin Weizmann Institute of Science
W4 vs. Wn-F12 theory: what does explicitly correlated coupled clustertheory bring to the high-accuracy thermochemistry table?
58th Sanibel SympoSium14 February 18-23, 2018
Tuesday, february 20, 2018
seleCTed hoT-ToPiC Talks 22:30Pm-5:15Pm
Chair: Kaushik Nanda University of Southern CaliforniaGotthard Seifert Technische Universität Dresden
Density-functional based tight-binding (DFTB) methodology within an SCF DFT frameworkStephanie Jensen Wake Forest University
Decoding photoluminescent sensing in metal organic frameworksJosiah Bjorgaard Los Alamos National Laboratory
Modeling ionization potential depression using an average atom model with a relaxed density of statesJohn Vogel University of South Dakota
Defect and confinement: directing methylammonium lead iodide perovskite photophysicsSvetlana Kotochigova Temple University
Unconventional chemistry with alkaline-earth monoxide moleculesAndreas Mauracher University of Innsbruck
Modelling doubly charged fullerene clustersBidhan Saha Florida A&M University
Collisions of electrons and positrons with Hg atoms: a relativistic treatmentMaryam Ghazisaeidi Ohio State University
Multi-cell Monte Carlo relaxation method for predicting phase stability of alloysOlaseni Sode The University of Tampa
Exploring the elecronic and vibrational structure of CO2 clustersThanh Lam Nguyen University of Florida
Unimolecular reaction of methyl isocyanide (CH3NC) to acetonitrile (CH3CN): a high-level theoretical study
58th Sanibel SympoSium 15February 18-23, 2018
PosTer 35:30Pm-7:30Pm
Lan Cheng Johns Hopkins UniversityTwo-component spin-orbit coupled-cluster methods using mean-field spin-orbit integrals
Aaron Forde North Dakota State UniversityEnhanced photoluminescence quantum yield in lead halide perovskite quantum dots through doping with manganese ion – a computational study
Prateek Goel University of FloridaVMTS: A transition state search engine based on a vibronic model description of potential energy
Toshiyuki Hirano The University of TokyoElectronic structure of the active site on glucose oxidase by using canonical molecular orbital calculation
Jingsong Huang Oak Ridge National LaboratoryCovalent-like pi-pi bonding between graphene layers enabled by electron or hole dopings
Landon Johnson North Dakota StateUniversityElectron dynamics at cesium lead iodide perovskite/spiro- OMeTAD interface
Guangpu Luo Virginia TechUnique electron transport via individual molecules with magnetic anisotropy
Youngchoon Park University of FloridaEOM-CCSD and EOM-MBPT(2) calculations with natural transition orbitals
Philipp Pracht University of BonnFully automated quantum-chemistry-based computation of spin-spin-coupled nuclear magnetic resonance spectra
Luis Abel Puerta Silva Universidad de CaraboboApplication of high accuracy calculation for the study UV-Visible absorption spectra of gold dimer
Braden Weight North Dakota State UniversityCovalent functionalization of single-walled carbon nanotubes
Stephen Xie University of FloridaPrediction of thermodynamic stability in hybrid organic-inorganic elpasolites
Peng Xu Iowa State UniversityA QM/MM study of host-guest interactions
Sotaro Yamasaki University of TsukubaA QM/MM study on the key catalytic intermediate states of alternative oxidase in Trypanosoma (TAO)
Zhuo Ye Ames LaboratoryExtension of correlation matrix renormalization method to transition metal dimers and magnetic calculations
Tuesday, february 20, 2018
58th Sanibel SympoSium16 February 18-23, 2018
Tuesday, february 20, 2018
PosTer 49:00Pm-11:00Pm
Takaki Tokiwa Tohoku UniversityA theoretical study on the T1Cu site in bilirubin oxidase (BOD):relation between structural changes and redox potentials
David Micha University of FloridaModel studies of the structure and optical properties of the TiO2(110) surface with an adsorbed Ag atom
Alexandre Bazante Virginia TechOn the concept of reduced-scaling explicitly time-dependent coupled cluster
Antonio Cancio Ball State UniversityAsymptotic analysis of atomic Pauli potentials
Cong Wang Pennsylvania State UniversityGeneral-order spin-free coupled-cluster method
Muneaki Kamiya Riken Advanced Institute for Computational ScienceDevelopment of analytical energy gradient for two-component relativistic time-dependent density functional theory
Fnu Fatima University of North DakotaFirst-principles study of electron dynamics with explicit treatment of momentum dispersion on Si nanowires along different directions
Karl Irikura National Institute of Standards and TechnologyAutomated quantum chemistry for chemical discovery
Moneesha Ravi University of FloridaStudy of isomerization of acetylene after core ionization
Brenda Rubenstein Brown UniversityHigh accuracy variational Slater-Jastrow wave functions from the stochastic gradient algorithm
Lisa Fredin National Institute of Standards and TechnologyLarge scale screening of photochemical transition metal centered dyes
Devin Matthews The University of Texas at AustinThe performance of CCSD(T)(a) for core-excitations and -ionizations
Michael Probst University of InnsbruckBeryllium, tungsten and the alloys BHe2W and Be12W: surface properties from density functional theory calculations
Alberto Vela Centro de Investigación y de Estudios Avanzados Delocalization, N-representability and Jacob’s ladder
Alyssa Roberts North Dakota State University Impact of the thiol/thiolate passivation of CdS quantum dots on their optical spectra
Prajay Patel Michigan State UniversityUtilization of local methods to reduce computational cost within ccCA
58th Sanibel SympoSium 17February 18-23, 2018
Wednesday, february 21, 2018
Plenary 5 - relaTivisTiC QuanTum meChaniCs8:30am-10:30am
Chair: Dmitri Kilin North Dakota State UniversityMartin Quack ETH Zurich
The quantum dynamics of chiral molecules including electroweak parity violation: tunneling, tunneling switching and fundamental asymmetries
Ken Dyall Schrödinger LLCEfficient use of basis sets in relativistic molecular calculations
Wenjian Liu Peking University The big picture of relativistic molecular quantum mechanics
inviTed 3 - simulaTion and modeling of sysTems under exTreme CondiTions
10:50am-12:50PmChair: Antonio Cancio Ball State UniversityCharlie Starrett Los Alamos National Laboratory
Simulations of dense plasmas without pseudopotentialsRaymond Clay Sandia National Laboratories
The principal hugoniot of deuterium: potential pitfalls of beyond-DFT thermodynamic samplingXavier Andrade Lawrence Livermore National Laboratory
Negative differential conductivity in liquid aluminum from real-time density functional theoryJohn Rehr University of Washington
Green’s function approach for thermodynamic properties and spectra of systems under extreme conditions
seleCTed hoT-ToPiC Talks 32:30Pm-5:15Pm
Chair: Jun Jiang University of FloridaMark Iron Weizmann Institute of Science
Estimating equilibrium isotopic fractionation in the environment using density functional calculationsKaushik Nanda University of Southern California
New theoretical tool for modeling and analyzing two-photon absorption processesShuanglong Liu University of Florida
Tuning spin transport across two-dimensional organometallic junctions
58th Sanibel SympoSium18 February 18-23, 2018
Wednesday, february 21, 2018
PosTer 55:30Pm-7:30Pm
Andrew Brooks University of FloridaTemperature-dependent carrier mobility in methylammonium lead iodide
Adam Bruce University of FloridaFirst-principles studies of charge and spin transport in 2D MoS2 junctions
Dian-Teng Chen University of FloridaMagnetic Properties of [Mnn]Cem Clusters
Rebbeca Evans Rhodes CollegeEvaluation of hybrid and pure DFT methods for the binding of novel ligands in tyrosine hydroxylase enzyme
Nathaniel Gill Auburn University/Los Alamos National LaboratoryCalculation of optical properties of plasmas using the linear response formalism in the average atom model
Yuya Kitazawa University of TsukubaTheoretical study on the alanine formation in interstellar space and the origin of homochirality
Hirotaka Kitoh-Nishioka University of TsukubaMultiscale simulations on charge transport in covalent organic frameworks
Shubin Liu University of North CarolinaIdentifying strong covalent interactions with Pauli principle
seleCTed hoT-ToPiC Talks 3 - ConTinued2:30Pm-5:15Pm
Chair: Jun Jiang University of FloridaAndre Laestadius University of Oslo
Analysis of the extended coupled-cluster method in quantum chemistryJie Gu University of Florida
Construction of Landau-type free energy from experimental phase diagrams using reverse modelingVarun Rishi Virginia Tech
Reducing the scaling of higher-order coupled-cluster methods through tensor decomposition techniquesEdgar Landinez Lawrence Livermore Nacional Laboratory
Improving the accuracy of AFQMC of non-nrthogonal multi-determinant wave functions inmolecular and periodic systems
Frank Hagelberg East Tennessee State University Half-metallicity in strained graphene nanoribbon devices with vacancies
Kai Luo University of FloridaA generalized gradient approximation for the non-interacting kinetic energy density functional adapted to pseudo-densities
Antonio Varandas Universidade de CoimbraAssessing orbital-based vs density-based methods: CBS extrapolation with minimal and subminimal basis sets
58th Sanibel SympoSium 19February 18-23, 2018
Thursday, february 22, 2018
Plenary 6 - QuanTum meThods for moleCules and solids8:30am-10:30am
Chair: Richard Hennig University of Florida
Randy Fishman Oak Ridge National LaboratoryHow impurities create multiferroic phases in oxides
Devin Matthews The University of Texas at AustinHigh performance and high accuracy are not mutually exclusive
Martin Mosquera Northwestern UniveristyCalculation of electronic excited-state properties via response analysis of perturbed initial states, and opportunities for integration with artificial intelligence research
PosTer 5 - ConTinued
9:00Pm-11:00Pm
Yuan Liu Brown UniversityAb initio finite temperature auxiliary field quantum Monte Carlo
Arwansyah Muhammad Saleh Kanazawa UniversityMolecular dynamics simulation: the free energy profile for dissociation of ligand from CA I active site
Jun Jiang University of Florida
A computational study of growth and mechanical loss of amorphous Ta2O5
William Perry University of FloridaExtracting magnetic domain configurations from magnetic force microscopy data
Kentaro Yamamoto Kyoto UniversityPhotocatalytic cycle of water splitting with small manganese oxides andthe roles of water cluster as a direct resource of oxygen molecules
Maher Yazback University of FloridaConstruction of interatomic potentials and mechanical loss in Nb2O5
Yue Yu University of FloridaSymmetry-dependent exciton-phonon coupling in MoS2/WS2 heterostructure from first-principles analysis of resonant Raman spectrum
Wednesday, february 21, 2018
58th Sanibel SympoSium20 February 18-23, 2018
Thursday, february 22, 2018
Plenary 7 - Theory and meThods for magneTism2:15Pm-4:15Pm
Chair: Hai-Ping Cheng University of FloridaRuqian Wu University of California, Irvine
Sources of magnetic fluctuation on surface of qubitsGiovanni Vignale University of Missouri - Columbia
U(1)×SU(2) gauge invariance made simple for density functional approximationsClaudia Mewes University of Alabama
Inhomogeneous perpendicular magnetic anisotropy as a source of higher-order quasistatic and dynamic anisotropies
inviTed 4 - ab iniTio moleCular dynamiCs10:50am-12:50Pm
Chair: David Micha University of FloridaTeresa Head-Gordon University of California, Berkeley
Methods and models for condensed phase simulation of waterShirin Faraji University of Groningen
Excited-state dynamics of mPlum fluorescent proteinMark Tuckerman New York University
Toward design principles for anion exchange membranes with high hydroxide conductivity: An ab initio molecular dynamics study
Todd Martinez Stanford UniversityAb initio molecular dynamics on excited electronic states
Plenary 8 - 2d sPin-TransPorT and sPinTroniCs4:30Pm-6:30Pm
Chair: Ruqian Wu University of California, IrvineDerek Stewart Western Digital Company
MRAM at the atomic edge: the search for magnetic 2D materialsChristopher Stanton University of Florida
Tailoring and manipulating spin polarization and optically pumped NMR in semiconductor nanostructuresAndrew Rappe University of Pennsylvania
Modeling noncollinear magnetism in manganese oxides
58th Sanibel SympoSium 21February 18-23, 2018
friday, february 23, 2018
Plenary 9 - searCh for novel magneTiC sysTems8:30am-10:30am
Chair: Derek StewartDali Sun North Carolina State University
Spintronics detection of interfacial magnetic switching in a paramagnetic tris(8-hydroxyquinoline)iron(III) thin film
Houlong Zhuang Arizona State UniversityDensity functional theory study of bulk and single-layer magnetic semiconductor CrPS4
Michael Weinert University of Wisconsin - MilwaukeeNovel magnetic behavior in thin films and ribbons
Plenary 10 - moleCular magneTs for QuanTum maTerials10:50am-12:50Pm
Chair: Dali Sun North Carolina State UniversityVivien Zapf Los Alamos National Laboratory
Multiferroic behavior at a spin state transitionNathalie Guihery Paul Sabatier University
Magnetic anisotropy in mono- and bi-nuclear complexes: theoretical insight and prospectsAvik Ghosh University of Virginia
Computing with topologically protected states
58th Sanibel SympoSium22 February 18-23, 2018
ParTiCiPanTs
Lucas Eric AebersoldGraduate StudentMichigan State University578 S. Shaw Ln.East Lansing MI 48823United States810 623 ext. [email protected]
Xavier AndradeLawrence Livermore National Laboratory7000 E. Ave.L-412Livermore CA 94551United States(857) [email protected]
Paul W. AyersProfessorMcMaster University25-1280 Main St. W.Department of Chemistry & Chemical BiologyMcmaster UniversityHamilton ON L8p 4z2Canada(905) 525-9140 ext. 24505(905) [email protected]
Rodney BartlettGraduate Research ProfessorUniversity of FloridaQuantum Theory ProjectDepartment of ChemistryPO Box 117200Gainesville FL 32611United States(352) 392-6974(352) [email protected] Alexandre P. BazanteVirginia TechDepartment of ChemistryVirginia TechBlacksburg VA 24061United States(352) 213-7595 ext. 352(352) 213-7595 ext. [email protected]
Megan Rae Blythe BentleyGraduate StudentUniversity of Florida1250 SW 11th Ave. #102AGainesville FL 32601United States(850) [email protected]
Josiah BjorgaardPostdocLos Alamos National Lab1101 Harrison Rd.Santa Fe NM 87507United States(505) [email protected] Austin BreuerUndergraduate Research StudentNorth Dakota State University1131 14th St. N.Fargo ND 58102United States(612) [email protected]
Andrew V. BrooksUniversity of Florida2508 SW 35th Pl.48h2508 SW 35th Pl., 48hGainesville FL 32608United States(352) 642-4336 ext. [email protected]
Adam V. BruceUniversity of Florida701 SW 62nd Blvd. #A7CGainesville FL 32607United States(352) [email protected]
Dmytro BykovComputational ScientistOak Ridge National Laboratory1 Bethel Valley Rd.Oak Ridge TN 37831United States(865) [email protected]
Antonio C. CancioAssociate Professor, PhysicsBall State University2000 W. University Ave.Department of Physics and AstronomyBall State UniversityMuncie IN 47306United States(765) [email protected]
58th Sanibel SympoSium 23February 18-23, 2018
ParTiCiPanTs
Ari ChakrabortyAssociate ProfessorSyracuse UniversityDepartment of ChemistyDepartment of ChemistrySyracuse UniversitySyracuse NY 13244United States(612) [email protected]
Bryan ChangalaJILA, University of Colorado Boulder440 UCBJILA, Room S124Boulder CO 80309United States(714) [email protected]
Dianteng ChenUniversity of Florida4000 SW 23rd St. #3-307Gainesville FL 32608United States(352) [email protected]
Hai-Ping ChengUniversity of FloridaDepartment of Physics2330 NPBGainesville FL 32611United States(352) 392-6256(352) [email protected] Lan ChengAssistant ProfessorJohns Hopkins University3400 N. Charles St., Baltimore, Md 21218Remsen HallBaltimore MD 21218United States(410) [email protected]
Timothy ClarkFAU Erlangen-NürnbergComputer-Chemie-CentrumNaegelsbachstrasse 25Erlangen 91052Germany9131 85229489131 [email protected]
Daniel ClaudinoQuantum Theory Project/University of Florida2224 New Physics BuildingGainesville, FL 32611United States(352) [email protected]
Raymond C. ClayGraduate StudentSandia National LaboratoriesPo Box 1292#2fTijeras NM 87059United States(217) [email protected]
Clinton CollinsUniversity of FloridaDepartment of Physics2253 NPBGainesville FL 32611United States(352) [email protected] Qiang CuiProfessor of ChemistryBoston UniversityDepartment of ChemistryBoston UniversityBoston MA 02215United States(608) [email protected] Ernest R. DavidsonProfessorUniversity of Washington5051 50th Ave. NEUnit 22Seattle WA 98105United States(206) [email protected]
Michel DupuisProfessor University at Buffalo 614 Furnas Hall University at Buffalo , Suny Buffalo NY 14260 United States (509) 528-6762 [email protected]
58th Sanibel SympoSium24 February 18-23, 2018
ParTiCiPanTs
Ken DyallSchrodinger, Inc.101 SW Main St.Portland OR 97204United States(503) [email protected]
Francesco EvangelistaAssistant ProfessorEmory University1515 Dickey Dr.Atlanta GA 30322United States(404) 727-6608 ext. [email protected]
Rebecca EvansRhodes College2000 N. Pkwy.Memphis TN 38112United States(302) 750-5994 ext. [email protected] Shirin FarajiUniveristy of GroningenVisserstraat 42BGroningen Groningen 9712 CWNetherlands+31 [email protected]
Fnu Fatima2913 8th St. N. #1Fargo ND 58102United States(701) [email protected]
Fabian Maximilian FaulstichUniversity of OsloLangaards Gate 3Oslo Oslo 0260Norway+49 -01702141 ext. [email protected]
Claudia FiletoStaffSea Grant Program/UF282 Corry Village #16Gainesville FL 32603United States(352) [email protected]
Randy Scott FishmanOak Ridge National LaboratoryPo Box 2008Oak Ridge TN 37831United States(865) [email protected]
Aaron FordeGraduate StudentNorth Dakota State University520 S. Spring St.Augusta WI 54722United States(715) [email protected]
Lisa A. FredinResearch ChemistNational Institute of Standards & Technology100 Bureau Dr., Mailstop 8320Gaithersburg MD 20899United States(301) [email protected]
Jose L. GazquezUniversidad Autonoma Metropolitana-IztapalapaAv. San Rafael Atlixco 186Av. San Rafael Atlixco 186Mexico Ciudad De Mexico 09340Mexico5255 [email protected]
Qinghui GeUniversity of California, Berkeley550 Kearney St.El Cerrito CA 94530United States(626) [email protected]
Maryam Ghazisaeidi2041 College Rd.Columbus OH 43210United States(614) [email protected]
Nathanael Matthew GillGraduate Research AssociateAuburn University / Los Alamos National Laboratory17 Loma Vista St.Los Alamos NM 87544United States(334) [email protected]
58th Sanibel SympoSium 25February 18-23, 2018
ParTiCiPanTs
Prateek GoelUniversity of Florida1068 SW 14th Ave. #AGainesville FL 32601United [email protected]
Mark S. GordonDistinguished Professor of ChemistryIowa State University201 Spedding Hall2416 Pammel Dr.Iowa State UniversityAmes IA 50011-2416United States(515) [email protected]
Jie GuUniversity of FloridaDepartment of Physics, P.o. Box 118440Gainesville FL 32611United States(626) [email protected] Nathalie GuiheryProfessorLaboratoire de Chimie et Physique Quantiques, Univer-sité de Toulouse 3, Paul Sabatier118 Route De NarbonneToulouse 31062France+33 -561556098 ext. 66 33035560 ext. [email protected]
Frank HagelbergProfessor of PhysicsEast Tennessee State University100 Cr Dr.Johnson City TN 37614United States(243) [email protected] Roberto Luiz Andrade HaidukeSao Carlos Institute of Chemistry, University of Sao Paulo282 Corry Village, #. 16Gainesville FL 326032156United States(352) 871-34605516 [email protected]
Yulun HanNorth Dakota State University1340 Administration Ave.Fargo ND 58102United States(605) [email protected]
Hongxia HaoGraduate StudentBrown UniversityBox H324 Brook St.Providence RI 02912United States(401) [email protected]
Frank E. HarrisResearch ProfessorUF-QTPPO Box 118435Gainesville FL 32611United States(435) [email protected] Teresa Head-GordonProfessorUniversity of California, Berk19 Drury Ln.Berkeley CA 94705United States(925) [email protected]
Richard G. HennigAssociate ProfessorUniversity of Florida154 Rhines HallPO Box116400Materials Science and EngineeringGainesville FL 32611United States(352) [email protected]
Toshiyuki HiranoResearch Associate The University of Tokyo 4-6-1 Komaba Meguro Tokyo 1538505 Japan +81 -354526670 +81 3-54526668 [email protected]
58th Sanibel SympoSium26 February 18-23, 2018
ParTiCiPanTs
Kai Ming HoProfessorIowa State UniversityDeptartment of PhysicsIowa State UniversityAmes IA 50011United States(515) [email protected]
Jingsong HuangR&D Staff ScientistOak Ridge National Laboratory1 Bethel Valley Road, MS 6493Oak Ridge National LaboratoryOak Ridge TN 37831-6493United States(865) [email protected]
Stefan E. HuberUniversity of InnsbruckTechnikerstr. 25/3Innsbruck 6020Austria0043 512507 ext. [email protected] Karl K. IrikuraResearch ChemistNational Inst. of Standards & Tech.NistMs 8320100 Bureau Dr.Gaithersburg MD 20899-8320United States(301) 975-2510(301) [email protected]
Mark A. IronAssociate Staff ScientistWeizmann Institute of ScienceDepartment of Chemical Research Support,Weizmann Institute of Science,Rehovot 7610001Israel+972 -89346218+972 [email protected]
Mohammed A. JabedNorth Dakota State University504 30th Ave. N. #24Fargo ND 58102United States(701) [email protected]
Jacek JakowskiScientistOak Ridge National Laboratory9500 Spallation Dr.Center for Nanophase Materials SciencesBuilding: 8610 Room: P-287 Ms: 6494Oak Ridge TN 37830United States(865) [email protected]
Stephanie JensenPost DocWake Forest University1834 Wake Forest Rd.Olin Physical LaboratoryWinston-Salem NC 27109-7507United States(605) 670-1674(904) [email protected]
Jun JiangUniversity of Florida2360 SW Archer Rd. # 609Gainesville FL 32608United States352 541 ext. [email protected]
Yifan JinPostdoctoral Research AssociateMichigan State University578 S. Shaw Ln.East Lansing MI 48824United States(352) [email protected] Landon JohnsonNorth Dakota State UniversityDepartment of PhysicsN. Dakota State UniversityFargo ND 58018United States(701) [email protected]
Muneaki KamiyaAssociate ProfessorRiken Aics7-1-26Minatojima-Minami-MachiChuo-KuKobe Hyogo 650-0047Japan+81 [email protected]
58th Sanibel SympoSium 27February 18-23, 2018
ParTiCiPanTs
Kazutomo KawaguchiAssistant ProfessorKanazawa UniversityKakumaKanazawa Ishikawa 9201192Japan+81 [email protected] Dmitri KilinAssistant ProfessorNorth Dakota State UniversityDepartment of Chemistry and BiochemistryNorth Dakota State UniversityFargo ND 58102United States(206) [email protected]
Svetlana KilinaAssociate ProfessorNorth Dakota State UniversityDepartment of Chem and BiochemFargo ND 58108United States(206) [email protected] Bernard KirtmanProfessor of ChemistryUC Santa BarbaraDepartment of Chemistry & BiochemistryUnversity of CaliforniaSanta Barbara CA 93106-9510United States(805) 893-2217(805) [email protected]
Yuya KitazawaGraduate School of Pure and Applied Sciences, Universi-ty of Tsukuba3-18-21, AmakuboTsukuba Ibaraki 305-0005Japan+81 [email protected]
Hirotaka KitohJST PRESTO ResearcherJapan Science and Technology Agency (JST)1-1-1 TennodaiTsukuba Ibaraki 305-8577Japan+81 [email protected]
Svetlana KotochigovaTemple University5318 Crestedge Ln.Rockville MD 20853United States(301) 233-9547 ext. [email protected] Carlos Kubli-GarfiasResearcherInstituto de Investigaciones Biomedicas UNAM, MexicoCircuito Escolar S/NCiudad Universitaria, UNAM.MexicoMexico5255 [email protected]
Andre LaestadiusPost Doc ResearcherUniversity of OsloTrondheimsveien 5DOslo Oslo 0560Norway+47 [email protected]
Edgar Josue LandinezPostdoctoral ResearcherLawrence Livermore National Laboratory1926 Railroad Ave.Unit 108Livermore CA 94550United States(925) [email protected] Seunghoon LeeChemistry DepartmentSeoul National UniversityNangok-Ro 26-Gil Gwanak-GuSeoul 088-56Korea, Republic of+82 [email protected]
Timothy LeeNASAArc-Sst, Planetary Systems BranchM/S. 245-3Moffett Field CA 94035-0001United States(650) [email protected]
58th Sanibel SympoSium28 February 18-23, 2018
ParTiCiPanTs
Mel LevyProfessor EmeritusTulane University906 Haddington Ct. S.Whitsett NC 27377United States(336) [email protected] Dmitry LyakhComputational ScientistOne Bethel Rd.Oak Ridge National LaboratoryMail Stop 6008Oak Ridge TN 37831United States(865) [email protected]
Shuanglong LiuOPS Research ScholarUF and QTP3900 SW 27th St. # E105Lexington Crossing, # 2e-105Gainesville FL 32608United States(352) [email protected]
Shubin LiuSr. Computational ScientistUniversity of North Carolina211 Manning Dr.Cb# 3420, Research Computing CenterChapel Hill NC 27599-3420United States(919) 962-4032(919) [email protected]
Wenjian LiuPeking UniversityCheng Fu Rd. 202, Haidian DistrictCollege of Chemistry and Molecular EngineeringPeking UniversityBeijing 100871China, Peoples Republic of86 [email protected]
Yuan LiuBrown UniversityDepartment of ChemistryBrown UniversityProvidence RI 02906United States(401) [email protected]
Guangpu LuoVirginia TechFoxtrail Ln. 11400, #FBlacksburg VA 24060United States(540) [email protected] Kai LuoUniversity of Florida3901 SW 20th Ave #607Gainesville FL 32607United States(347) [email protected]
Levi Lystrom1110 3rd Ave. N. #. 504eFargo ND 58102United States(701) [email protected]
Yuezhi MaoUniversity of California, Berkeley1519 Hearst Ave., # 7Berkeley CA 94703United States(510) [email protected]
Johannes T. MargrafTechnical University MunichAm Oberwiesenfeld 25Munich Bavaria 80809Germany+49 [email protected]
Gershom Jan M.L. MartinThatcher Professor of ChemistryWeizmann Institute of ScienceKimmelman Building, Room 361Rechovot 7610001Israel+972 -89342533+972 [email protected] Todd MartinezProfessorStanford University333 Campus Dr.Stanford CA 94305United States(650) [email protected]
58th Sanibel SympoSium 29February 18-23, 2018
ParTiCiPanTs
Devin MatthewsPostdoctoral FellowThe University of Texas at Austin501 Tyrone Dr.Pob 4.102Leander TX 78641United States(918) [email protected]
Andreas MauracherUniversity of InnsbruckTechnikerstr. 25/3Innsbruck 6020Austria0043 512507 ext. [email protected]
Evert Jan MeijerProfessorUniversity of AmsterdamScience Park 904Amsterdam 1098 XhNetherlands+31 [email protected] Claudia MewesAssociate ProfessorThe University of AlabamaMint Center, Bevill Building 1008Box 870209Tuscaloosa AL 35487United States205 248 ext. [email protected]
David A. MichaEmeritus and Adjoint ProfessorUniversity of Florida2318 NPBldgPob 118435University of FloridaGainesville FL 32611United States(352) 392-6977(352) [email protected] Alec Safi MishkinGraduate StudentUniversity of Florida3024 SW 41st Ln. #37CGainsville FL 32608United States(941) [email protected]
Yuki MitsutaStudentOsaka UniversityIshibashi2-6-11-a-101Ikeda-Shi Osaka 5630032Japan+81 [email protected]
Hendrik MonkhorstProfessor Emeritus of Physics and ChemistryUniversity of FloridaDepartment of Physics2320 NPBGainesville FL 32611United States(352) [email protected]
Robert C. MorrisonProfessor, EmeritusEast Carolina University314 Dupont Cir.Greenville NC 27858United States(252) [email protected]
Martin MosqueraPostdoctoral ResearcherNorthwestern UniversityEvanston IL [email protected]
Jane S. MurrayUniversity of New Orleans18860 Timber Ln.Fairview Park OH 44126United States(202) [email protected]
Kaushik D. NandaPostdoctoral ResearcherUniversity of Southern California165 S. Holliston Ave., #JPasadena CA 91106United States(408) [email protected]
Thanh Lam NguyenAssistance ScientistUniversity of Florida917 NW 119th St917 NW 119th StGainesville FL 32606-0451United States(352) [email protected]
58th Sanibel SympoSium30 February 18-23, 2018
ParTiCiPanTs
Christian NillesNorth Dakota State University1201 10th Ave. N.Fargo ND 58102United States(701) [email protected]
Joseph Vincent OrtizRuth W. Molette ProfessorAuburn University179 Chemistry BuildingDepartment of Chemistry and BiochemistryAuburn UniversityAuburn AL 36849-5312United States(334) 844-6998(334) [email protected] Kyungwha ParkVirginia TechDepartment of Physics Mc 0435,850 W. Campus Dr.Blacksburg VA 24061United States(540) [email protected] Won Ha ParkUniversity of Florida4009 SW 15th Ln. #CGainesville FL 32607United States(352) [email protected]
Youngchoon ParkPostdoctoral FellowUniversity of FloridaUniversity of FloridaChemistry Department2343 NPBGainesville FL 32611United States(352) [email protected]
James ParkerProgram ManagerUS Army Research OfficePO Box 12211Durham NC 27709United States(919) [email protected]
Prajay PatelGraduate StudentMichigan State University578 S. Shaw Ln.East Lansing MI 48824United States(817) [email protected]
Ryan PedersonGraduate StudentVirginia Tech10000 Hunters Mill Rd.# I/kBlacksburg VA 24061United States(703) [email protected]
John P. PerdewCarnell Professor of Physics and ChemistryTemple University1925 N. 12th St.Philadelphia PA 19122United States(215) [email protected] Ajith PereraScientistUniversity of FloridaUniversity of FloridaGainesvile FL 32611United States(352) [email protected]
William PerryUniversity of Florida1932 Nw 2nd AveGainesville FL 32603United States(908) [email protected]
Pavel PokhilkoUniversity of Southern California153 Eastern Ave.Pasadena CA 91107United States213 257 ext. [email protected]
Peter PolitzerProfessor EmeritusUniversity of New Orleans18860 Timber Ln.Fairview Park OH 44126United States(202) [email protected]
58th Sanibel SympoSium 31February 18-23, 2018
ParTiCiPanTs
Philipp PrachtMulliken Center for Theoretical Chemistry, University of BonnBeringstrasse 4Mulliken Center for Theoretical ChemistryBonn North Rhine-Westphalia 53115Germany+49 [email protected]
Michael ProbstIon PhysicsUniversity of InnsbruckIon PhysicsTechnikerstrasse 25Innsbruck 6020Austria+43 [email protected]
Luis Abel PuertaProfessorUniversidad de Carabobo/ NIST8640 Piney Branch Rd. #103Silver Spring MD 20901United States24051075 ext. [email protected]
Martin QuackProf. Dr. Dr. h.c.ETH Zürich, Laboratory of Physical ChemistryETH ZurichZurich CH-8093Switzerland+41 [email protected] Duminda Sampath RanasingheUniversity of Florida2234 New Physics BuldingPo Box 1172002234 New Physics Bulding, Po Box 117200Gainesville FL 32601United States(860) 890-5744(860) [email protected]
Andrew M. RappeBlanchard Professor of ChemistryUniversity of Pennsylvania1016 Bryn Mawr Ave.Penn Valley PA 19072United States(610) [email protected]
Moneesha RaviUniversity of Florida2001 Museum Rd.Npb 2224Gainesville FL 32611United States(352) [email protected]
John J. RehrProfessor of Physics EmeritusUniversity of WashingtonDept. of Physics, Box 351560University of WashingtonSeattle WA 98195-1560United States(206) 953-6838(206) [email protected]
Varun RishiVirginia Tech900 W. Campus Dr.Room #158, Davidson Hall, Department of Chemistry,Virginia TechBlacksburg VA 24060United States(352) [email protected]
Alyssa Marie RobertsNorth Dakota State University304B Sevrinson Hall 1422 Albrecht BlvdFargo ND 58102United States(952) 300-0213(952) [email protected]
Stuart RothsteinEmeritus Professor of Chemistry and Adjunct Professor of PhysicsBrock UniversityFaculty of Mathematics & ScienceDepartment of Chemistry, Cairns 512St. Catharines ON L2S 3A1Canada(905) 688-5550 ext. [email protected] Brenda M. RubensteinAssistant Professor of ChemistryBrown UniversityChemistry324 Brook St., Box HProvidence RI 02912United States(603) [email protected]
58th Sanibel SympoSium32 February 18-23, 2018
ParTiCiPanTs
Klaus RuedenbergDistinguished Professor EmeritusAmes Laboratory/iowa State University308 Wilhelm Hall2332 Pammel Dr.Iowa State UniversityAmes IA 50011United States(515) [email protected]
Branko RuscicDistinguished FellowArgonne National LaboratoryChemical Sciences and Engineering Division9700 S. Cass Ave., Bldg. 200Argonne IL 60439United States(630) [email protected] John Rogers SabinProfessor EmeritusUniv. of FloridaDepartment of Physics - QtpUniversity of FloridaGainesville FL 32611United States352 392 ext. [email protected]
Jasmina SabolovicInstitute for Medical Research and Occupational HealthInstitutionKsaverska Cesta 2P.O. Box 291Zagreb Hr-10001Croatia+385 [email protected]
Bidhan C. SahaProfessorFlorida A&M University1230 S. Martin L. King Blvd.Jones Hall #111Tallahassee FL 32307United States(850) 412-8449(850) [email protected]
Akbar SalamProfessor of ChemistryWake Forest UniversityDepartment of ChemistryWake Forest UniversityWinston-Salem NC 27109United States1336 75837131336 [email protected]
Arwansyah Muhammad SalehKanazawa UniversityAsahimachi, Nishikawa Resident, 401,1-Chome [email protected] Ishikawa 920-0941Japan(090) 826-6642 9ext. [email protected]
Henry F. SchaeferGraham Perdue ProfessorUniversity of Georgia140 Cedar St.Chemistry AnnexAthens GA 30602United States(706) [email protected] Jeffrey SchriberEmory University885 Kings Ct. NEAtlanta GA 30306United States(817) [email protected]
Gotthard SeifertTU DresdenBergstr. 66DresdenGermany+49 [email protected] Olaseni SodeAssistant Professor of ChemistryThe University of Tampa401 W. Kennedy Blvd.Box UTampa FL 33606United States(813) [email protected]
58th Sanibel SympoSium 33February 18-23, 2018
ParTiCiPanTs
Christopher J. StantonProfessorUniversity of FloridaDepartment of PhysicsPo Box 118440Gainesville FL 32611United States(352) 392-8753(352) [email protected] John StantonKenan ProfessorUniversity of FloridaDepartment of ChemistryPO Box 117200, 2336 NPBGainesville FL 32611United States(352) [email protected]
Charles StarrettLANLP.O. Box 1663Los Alamos NM 87545United States(505) [email protected]
Derek StewartWestern Digital CompanyBuilding 50 - B2905601 Great Oaks Pkwy.San Jose CA 95119United States(925) [email protected]
Dali SunAssistant ProfessorNorth Carolina State University851 Main Campus Dr.Partners III, Rm147Raleigh NC 27695United States(919) [email protected]
Daniel SüßUniversity of InnsbruckTechnikerstr. 25/3Innsbruck 6020Austria0043 512507 ext. [email protected]
Nitai Zvi SylvetskyWeizmann Institute of ScienceHerzel 234RehovotIsrael+972 [email protected] Kohei TadaNational Institute of Advanced Industrial Science and Technology1-8-31, MidorigaokaIkeda Osaka 563-8577Japan+8172 -7518566+8172 [email protected]
Walter ThielMax-Planck-Institut Für KohlenforschungKaiser-Wilhelm-Platz 1Mülheim NRW 45470Germany+49 [email protected]
Timo ThonhauserAssociate ProfessorWake Forest UniversityDepartment of PhysicsWake Forest University1834 Wake Forest Rd.Winston-Salem NC 27109United States(336) [email protected]
James Hamilton ThorpeUniversity of Florida2725 SW 27th Ave., # X5Gainesville FL 32608United States(214) [email protected] Takaki TokiwaUniversity of Tsukuba3-7-4, AmakuboTsukuba Ibaraki 305-0005Japan+81 [email protected]
58th Sanibel SympoSium34 February 18-23, 2018
ParTiCiPanTs
Samuel B. TrickeyProf. (Emeritus)Univ. FloridaQTPBox 118435, Univ. FloridaGainesville FL 32611-8435United States(352) 392-6978(352) [email protected]
Mark E. TuckermanProfessor of Chemistry and MathematicsNew York UniversityDepartment of Chemistry and Courant Institute of M100 Washington Square E.New York NY 10003United States(212) 998-8471 ext. 212(212) 995-4475 ext. [email protected]
Galyna VakulenkoUniversity of FloridaDepartment of ChemistryPO Box 117200Gainesville FL 32611United States(352) [email protected]
Eduard ValeevVirginia Tech1103 Hahn Hall S.Blacksburg VA 24061United States(540) [email protected]
Antonio VarandasUniversity of CoimbraUniversidade De CoimbraDepartmaneto De QuimicaRua LargaCoimbra Coimbra 3004-535Portugal+351 [email protected]
Alberto VelaChemistry/Cinvestav-ZacatencoAv Ipn 2508Colonia San Pedro ZacatencoMexico City Cdmx 07360Mexico5255 [email protected]
Prakash Verma2001 Museum Rd., Room No 2341Gainesville FL 32603United States(352) [email protected]
Giovanni VignaleUniversity of Missouri218 Physics Bldg.,Columbia MO 65211United States(573) [email protected] Jon VogelUniversity of South Dakota414 E. Clark St.Chemistry DepartmentVermillion SD 57069United States(712) [email protected]
Cong WangPostdoctoral ResearcherPenn State University104 Chemistry Building, Penn State University,State College PA 16801United States(814) [email protected]
Braden M. WeightUndergraduate ResearcherNorth Dakota State University4920 15th Ave. S.Somerset Ii #. 309Fargo ND 58103United States(701) [email protected] Michael WeinertUniversity of Wisconsin - MilwaukeeDepartment of PhysicsPO Box 413Milwaukee WI 53201-0413United States(414) [email protected]
Angela WilsonMichigan State UniversityDepartment of Chemistry578 S. Shaw Ln.East Lansing MI 48824-1322United States(517) [email protected]
58th Sanibel SympoSium 35February 18-23, 2018
ParTiCiPanTs
Ruqian WuUC IrvineDepartment of Physics and AstronomyIrvine CA 92697United States(949) [email protected] Stephen XiePhD CandidateUniversity of Florida3705 SW 27th St.# 925Gainesville FL 32608United States(732) [email protected]
Peng XuPostdoc Research AssociateIowa State University236 Wilhelm Hall2332 Pammel Dr.Iowa State UniversityAmes IA 50011United States(515) [email protected] Kizashi YamaguchiScientistRiken Advanced Institute for Computational Science7-1-26, Minatojima-Minami-MachiChuo-Ku,Kobe, HyogoKobe Hyogo 650-0047Japan0816 [email protected]
Kentaro YamamotoPostdoctoral FellowFukui Institute for Fundamental Chemistry, Kyoto Uni-versityTakano-Nishihiraki-Cho 34-4Sakyou-KuKyoto 606-8103Japan+8175 [email protected]
Sotaro YamasakiUniversity of Tsukuba4-13-1-309KasugaTsukuba-Shi Ibaraki-Ken 305-0821Japan+81 [email protected]
Weitao YangProfessorDuke University124 Science Dr.PO Box 90346Durham NC 27708United States(919) 660-1562(919) [email protected]
Yongxin YaoAssociate ScientistAmes Laboratory - US DOEA526 Physics HallIowa State UniversityAmes IA 50010United States(515) [email protected]
Maher YazbackUniversity of Florida701 SW 6nd Blvd.#. Bb 200Gainesville FL 32607United States(727) [email protected] Zhuo Ye2322 Mckinley Cir.Ames IA 50010United States(515) 520-2318 ext. 515(515) 520-2318 ext. [email protected] Yue YuUniversity of FloridaRoom 23232001 Museum Rd.Gainesville FL 32603United States(352) [email protected]
Vivien ZapfLos Alamos National LabM/S. E536Los Alamos NM 87545United States(505) [email protected]
58th Sanibel SympoSium36 February 18-23, 2018
ParTiCiPanTs
Tamar ZelovichNYU1 Washington Square Village1r1 Washington Square Village, 1rNew York NY 10012United States(917) 374-6383(917) [email protected]
Long ZhangUniversity of Florida366 Maguire Village #5Gainesville FL 32608United States(352) [email protected]
Tianyuan ZhangEmory University1515 Dickey Dr. NEAtlanta GA 30322United States(404) [email protected] Xiaoguang ZhangUniversity of FloridaDepartment of Physics2332 NpbGainesville FL 32611United States(352) [email protected]
Xin ZhaoPostdocIowa State UniversityA504 Zaffarano HallAmes IA 50010United States(515) [email protected]
Houlong ZhuangAssistant ProfessorArizona State University501 E. Tyler Mall Erc 385Po Box 876106Tempe AZ 85287United States(607) [email protected]
58th Sanibel SympoSium 37February 18-23, 2018
noTes
___________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________
58th Sanibel SympoSium38 February 18-23, 2018
noTes
___________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________
58th Sanibel SympoSium 39February 18-23, 2018
noTes
___________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________________
